CID 12184011

154566-69-5

Structural Information

Molecular Formula

C₅H₆BBrO₂S

SMILES

B(C1=CC(=C(S1)C)Br)(O)O

InChI

InChI=1S/C5H6BBrO2S/c1-3-4(7)2-5(10-3)6(8)9/h2,8-9H,1H3

InChIKey

CVCCYVWSTHTZFM-UHFFFAOYSA-N

Compound name

(4-bromo-5-methylthiophen-2-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 219.9365 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.94378	131.8
[M+Na]+	242.92572	144.9
[M-H]-	218.92922	136.7
[M+NH4]+	237.97032	155.4
[M+K]+	258.89966	133.4
[M+H-H2O]+	202.93376	133.3
[M+HCOO]-	264.93470	147.3
[M+CH3COO]-	278.95035	178.4
[M+Na-2H]-	240.91117	134.6
[M]+	219.93595	151.3
[M]-	219.93705	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe